About 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol
2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol (PubChem CID 22083604) has the molecular formula C33H32N2O5S3
and a molecular weight of 632.83 g/mol. Its IUPAC name is 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol.
Molecular Properties
| Compound Name | 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol |
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| PubChem CID | 22083604 |
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| Molecular Formula | C33H32N2O5S3 |
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| Molecular Weight | 632.83 g/mol |
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| Exact Mass | 632.15 |
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| IUPAC Name | 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol |
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| SMILES | CC(c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3ncc(C(C)(C)O)s3)c2)c2ncccc2c1)S(C)(=O)=O |
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| InChI | InChI=1S/C33H32N2O5S3/c1-21(42(4,37)38)26-18-25-10-7-15-34-31(25)28(19-26)24-9-6-8-22(16-24)17-29(32-35-20-30(41-32)33(2,3)36)23-11-13-27(14-12-23)43(5,39)40/h6-21,36H,1-5H3/b29-17+ |
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| InChIKey | VSUBBIZTQLTMFR-STBIYBPSSA-N |
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| XLogP | 6.68 |
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| TPSA | 114.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.83 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol?
The IUPAC name of 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol (CID 22083604) is 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol is CC(c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3ncc(C(C)(C)O)s3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol?
The InChIKey is VSUBBIZTQLTMFR-STBIYBPSSA-N. The full InChI is InChI=1S/C33H32N2O5S3/c1-21(42(4,37)38)26-18-25-10-7-15-34-31(25)28(19-26)24-9-6-8-22(16-24)17-29(32-35-20-30(41-32)33(2,3)36)23-11-13-27(14-12-23)43(5,39)40/h6-21,36H,1-5H3/b29-17+.
What are the key properties of 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol?
2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol has a molecular weight of 632.83 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[3-[6-(1-methylsulfonylethyl)quinolin-8-yl]phenyl]-1-(4-methylsulfonylphenyl)ethenyl]-1,3-thiazol-5-yl]propan-2-ol is sourced from PubChem (CID 22083604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).